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BioLiP

PDB CCD ID: 8QE
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N6 O
InChI: InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
OpenEye OEToolkits 2.0.6CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N
Name:4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide
ChEMBL: CHEMBL2089255
ZINC: ZINC000084689624
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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